N-[2-(aminomethyl)cyclohexyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride

C16H27ClN4O3S2 — CID 119612014

IUPACN-[2-(aminomethyl)cyclohexyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride
SMILESCl.NCC1CCCCC1NC(=O)c1cc(S(=O)(=O)N2CCSCC2)c[nH]1
InChIInChI=1S/C16H26N4O3S2.ClH/c17-10-12-3-1-2-4-14(12)19-16(21)15-9-13(11-18-15)25(22,23)20-5-7-24-8-6-20;/h9,11-12,14,18H,1-8,10,17H2,(H,19,21);1H
InChIKeySMNNIFZGHMYZAI-UHFFFAOYSA-N
MW423.00 g/mol
LogP1.42
Rot. Bonds5

About N-[2-(aminomethyl)cyclohexyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride

N-[2-(aminomethyl)cyclohexyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride (PubChem CID 119612014) has the molecular formula C16H27ClN4O3S2 and a molecular weight of 423.00 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride
PubChem CID119612014
Molecular FormulaC16H27ClN4O3S2
Molecular Weight423.00 g/mol
Exact Mass422.12
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride
SMILESCl.NCC1CCCCC1NC(=O)c1cc(S(=O)(=O)N2CCSCC2)c[nH]1
InChIInChI=1S/C16H26N4O3S2.ClH/c17-10-12-3-1-2-4-14(12)19-16(21)15-9-13(11-18-15)25(22,23)20-5-7-24-8-6-20;/h9,11-12,14,18H,1-8,10,17H2,(H,19,21);1H
InChIKeySMNNIFZGHMYZAI-UHFFFAOYSA-N
XLogP1.42
TPSA108.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.00
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-amino-2-methylpropyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 119629959
N-(1-amino-2-cyclopropylpropan-2-yl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 119575429
N-[3-(aminomethyl)pentan-3-yl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 119571549
N-[(2S)-1-aminopropan-2-yl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 120508302
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 120945062
N-[2-(methylamino)ethyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 119503707
N-(1-amino-4-methylpentan-2-yl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 119588288
cycloheptyl 4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 56799399
N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 51126322
[4-(methylaminomethyl)piperidin-1-yl]-(4-thiomorpholin-4-ylsulfonyl-1H-pyrrol-2-yl)methanone;hydrochloride
CID 119546352
N-cycloheptyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 18107883
2-[(4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 119223662

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride (CID 119612014) is N-[2-(aminomethyl)cyclohexyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride is Cl.NCC1CCCCC1NC(=O)c1cc(S(=O)(=O)N2CCSCC2)c[nH]1.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride?
The InChIKey is SMNNIFZGHMYZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3S2.ClH/c17-10-12-3-1-2-4-14(12)19-16(21)15-9-13(11-18-15)25(22,23)20-5-7-24-8-6-20;/h9,11-12,14,18H,1-8,10,17H2,(H,19,21);1H.
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride?
N-[2-(aminomethyl)cyclohexyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride has a molecular weight of 423.00 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclohexyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119612014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).