N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide;sulfane

C19H32N4O4S2 — CID 157197440

IUPACN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide;sulfane
SMILESCS(=O)(=O)N1CCCN(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)CC1.S
InChIInChI=1S/C19H30N4O4S.H2S/c1-28(26,27)23-9-4-8-22(11-12-23)19(25)20-13-18(24)15-21-10-7-16-5-2-3-6-17(16)14-21;/h2-3,5-6,18,24H,4,7-15H2,1H3,(H,20,25);1H2/t18-;/m0./s1
InChIKeyAQKHEGCQEDKARX-FERBBOLQSA-N
MW444.62 g/mol
LogP0.20
Rot. Bonds5

About N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide;sulfane

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide;sulfane (PubChem CID 157197440) has the molecular formula C19H32N4O4S2 and a molecular weight of 444.62 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide;sulfane.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide;sulfane
PubChem CID157197440
Molecular FormulaC19H32N4O4S2
Molecular Weight444.62 g/mol
Exact Mass444.19
IUPAC NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide;sulfane
SMILESCS(=O)(=O)N1CCCN(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)CC1.S
InChIInChI=1S/C19H30N4O4S.H2S/c1-28(26,27)23-9-4-8-22(11-12-23)19(25)20-13-18(24)15-21-10-7-16-5-2-3-6-17(16)14-21;/h2-3,5-6,18,24H,4,7-15H2,1H3,(H,20,25);1H2/t18-;/m0./s1
InChIKeyAQKHEGCQEDKARX-FERBBOLQSA-N
XLogP0.20
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide;sulfane?
The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide;sulfane (CID 157197440) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide;sulfane.
What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide;sulfane?
The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide;sulfane is CS(=O)(=O)N1CCCN(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)CC1.S.
What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide;sulfane?
The InChIKey is AQKHEGCQEDKARX-FERBBOLQSA-N. The full InChI is InChI=1S/C19H30N4O4S.H2S/c1-28(26,27)23-9-4-8-22(11-12-23)19(25)20-13-18(24)15-21-10-7-16-5-2-3-6-17(16)14-21;/h2-3,5-6,18,24H,4,7-15H2,1H3,(H,20,25);1H2/t18-;/m0./s1.
What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide;sulfane?
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide;sulfane has a molecular weight of 444.62 g/mol, XLogP of 0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide;sulfane is sourced from PubChem (CID 157197440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).