N-[[7-[(2S)-oxolane-2-carbonyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide

C14H22N4O4S — CID 124781979

IUPACN-[[7-[(2S)-oxolane-2-carbonyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cnc2n1CCN(C(=O)[C@@H]1CCCO1)CC2
InChIInChI=1S/C14H22N4O4S/c1-23(20,21)16-10-11-9-15-13-4-5-17(6-7-18(11)13)14(19)12-3-2-8-22-12/h9,12,16H,2-8,10H2,1H3/t12-/m0/s1
InChIKeyCOHPHYJBENZWND-LBPRGKRZSA-N
MW342.42 g/mol
LogP-0.50
Rot. Bonds4

About N-[[7-[(2S)-oxolane-2-carbonyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide

N-[[7-[(2S)-oxolane-2-carbonyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide (PubChem CID 124781979) has the molecular formula C14H22N4O4S and a molecular weight of 342.42 g/mol. Its IUPAC name is N-[[7-[(2S)-oxolane-2-carbonyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[7-[(2S)-oxolane-2-carbonyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide
PubChem CID124781979
Molecular FormulaC14H22N4O4S
Molecular Weight342.42 g/mol
Exact Mass342.14
IUPAC NameN-[[7-[(2S)-oxolane-2-carbonyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cnc2n1CCN(C(=O)[C@@H]1CCCO1)CC2
InChIInChI=1S/C14H22N4O4S/c1-23(20,21)16-10-11-9-15-13-4-5-17(6-7-18(11)13)14(19)12-3-2-8-22-12/h9,12,16H,2-8,10H2,1H3/t12-/m0/s1
InChIKeyCOHPHYJBENZWND-LBPRGKRZSA-N
XLogP-0.50
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[7-[(2S)-oxolane-2-carbonyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[7-[(2S)-oxolane-2-carbonyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide (CID 124781979) is N-[[7-[(2S)-oxolane-2-carbonyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[7-[(2S)-oxolane-2-carbonyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[7-[(2S)-oxolane-2-carbonyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide is CS(=O)(=O)NCc1cnc2n1CCN(C(=O)[C@@H]1CCCO1)CC2.
What is the InChIKey of N-[[7-[(2S)-oxolane-2-carbonyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide?
The InChIKey is COHPHYJBENZWND-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H22N4O4S/c1-23(20,21)16-10-11-9-15-13-4-5-17(6-7-18(11)13)14(19)12-3-2-8-22-12/h9,12,16H,2-8,10H2,1H3/t12-/m0/s1.
What are the key properties of N-[[7-[(2S)-oxolane-2-carbonyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide?
N-[[7-[(2S)-oxolane-2-carbonyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide has a molecular weight of 342.42 g/mol, XLogP of -0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[(2S)-oxolane-2-carbonyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 124781979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).